# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8092
_audit_block_doi                 10.5517/ccdc.csd.cc27wcq7
_database_code_depnum_ccdc_archive 'CCDC 2081889'
loop_
_audit_author_name
_audit_author_address
JPR
;NJtech University
China
;
_audit_update_record             
;
2021-05-05 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_audit_creation_date             2021-05-03
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H21 N O5'
_chemical_formula_sum            'C23 H21 N O5'
_chemical_formula_weight         391.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8017(7)
_cell_length_b                   10.5096(6)
_cell_length_c                   10.5266(9)
_cell_angle_alpha                89.694(6)
_cell_angle_beta                 63.187(8)
_cell_angle_gamma                89.901(5)
_cell_volume                     967.77(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4322
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.5760
_cell_measurement_theta_min      2.8960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9894
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.168
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  33.00   1.00    3.50    --   11.90 -38.00  30.00   53
  2  ω    -56.00 -26.00   1.00    3.50    --   11.90 -77.00 150.00   30
  3  ω    -62.00 -35.00   1.00    1.50    --   11.90 -38.00  30.00   27
  4  ω      2.00  30.00   1.00    1.50    --  -11.27 -99.00-180.00   28
  5  ω    -20.00  52.00   1.00    1.50    --   11.90 -99.00 150.00   72
  6  ω      6.00  86.00   1.00    1.50    --   11.90  38.00  60.00   80
  7  ω    -21.00  80.00   1.00    1.50    --   11.90  77.00 -90.00  101
  8  ω    -34.00  -3.00   1.00    1.50    --  -11.27 -77.00 120.00   31
  9  ω    -17.00   9.00   1.00    1.50    --   11.90 -99.00  60.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0700224000
_diffrn_orient_matrix_UB_12      -0.0306841000
_diffrn_orient_matrix_UB_13      0.0444464000
_diffrn_orient_matrix_UB_21      -0.0139508000
_diffrn_orient_matrix_UB_22      -0.0098806000
_diffrn_orient_matrix_UB_23      -0.0597510000
_diffrn_orient_matrix_UB_31      0.0384931000
_diffrn_orient_matrix_UB_32      -0.0593038000
_diffrn_orient_matrix_UB_33      -0.0125968000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2837
_reflns_number_total             3413
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1016P)²+1.2390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.1939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3555(2) 0.1297(2) 0.8410(2) 0.0366(5) Uani 1 1 d . . . . .
O2 O 0.5220(2) 0.28341(16) 0.44144(19) 0.0253(4) Uani 1 1 d . . . . .
O3 O 0.1576(2) 0.58570(19) 0.5681(3) 0.0416(6) Uani 1 1 d . . . . .
O4 O 0.4489(3) 0.5148(2) 0.2812(2) 0.0440(6) Uani 1 1 d . . . . .
O5 O 0.2839(2) 0.34885(16) 0.33743(18) 0.0250(4) Uani 1 1 d . . . . .
N1 N 0.3342(3) 0.4290(2) 0.5088(2) 0.0273(5) Uani 1 1 d . . . . .
C1 C 0.5424(3) 0.1250(2) 0.5995(3) 0.0242(6) Uani 1 1 d . . . . .
C2 C 0.6253(3) 0.0214(3) 0.6133(3) 0.0295(6) Uani 1 1 d . . . . .
H2 H 0.591358 -0.019259 0.701044 0.035 Uiso 1 1 calc R U . . .
C3 C 0.7549(3) -0.0210(3) 0.5002(3) 0.0318(7) Uani 1 1 d . . . . .
H3 H 0.808451 -0.089645 0.511658 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8072(3) 0.0384(3) 0.3676(3) 0.0324(7) Uani 1 1 d . . . . .
H4 H 0.895767 0.009483 0.291075 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7284(3) 0.1395(3) 0.3496(3) 0.0288(6) Uani 1 1 d . . . . .
H5 H 0.762621 0.179241 0.261346 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5966(3) 0.1813(2) 0.4656(3) 0.0243(6) Uani 1 1 d . . . . .
C7 C 0.3929(3) 0.3257(2) 0.5516(3) 0.0237(6) Uani 1 1 d . . . . .
C8 C 0.3302(3) 0.2785(2) 0.6848(3) 0.0242(6) Uani 1 1 d . . . . .
C9 C 0.4045(3) 0.1746(3) 0.7194(3) 0.0255(6) Uani 1 1 d . . . . .
C10 C 0.1859(3) 0.3385(3) 0.7963(3) 0.0288(6) Uani 1 1 d . . . . .
H10 H 0.191011 0.333491 0.887048 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1848(3) 0.4814(3) 0.7603(3) 0.0328(7) Uani 1 1 d . . . . .
H11A H 0.085109 0.516540 0.821916 0.039 Uiso 1 1 calc R U . . .
H11B H 0.259749 0.525542 0.780204 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2190(3) 0.5060(3) 0.6084(3) 0.0308(7) Uani 1 1 d . . . . .
C13 C 0.0435(3) 0.2664(3) 0.8153(3) 0.0289(6) Uani 1 1 d . . . . .
C14 C -0.0301(3) 0.1868(3) 0.9331(3) 0.0372(7) Uani 1 1 d . . . . .
H14 H 0.007004 0.180205 1.000039 0.045 Uiso 1 1 calc R U . . .
C15 C -0.1584(4) 0.1172(3) 0.9518(3) 0.0416(8) Uani 1 1 d . . . . .
H15 H -0.205811 0.063877 1.030476 0.050 Uiso 1 1 calc R U . . .
C16 C -0.2151(3) 0.1269(3) 0.8545(4) 0.0396(8) Uani 1 1 d . . . . .
H16 H -0.301430 0.080770 0.867895 0.047 Uiso 1 1 calc R U . . .
C17 C -0.1440(3) 0.2052(3) 0.7364(4) 0.0380(7) Uani 1 1 d . . . . .
H17 H -0.182628 0.212048 0.670615 0.046 Uiso 1 1 calc R U . . .
C18 C -0.0145(3) 0.2737(3) 0.7167(3) 0.0323(7) Uani 1 1 d . . . . .
H18 H 0.034097 0.325094 0.636505 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3639(3) 0.4376(2) 0.3604(3) 0.0271(6) Uani 1 1 d . . . . .
C20 C 0.2986(3) 0.3284(3) 0.1907(3) 0.0284(6) Uani 1 1 d . . . . .
C21 C 0.1815(4) 0.2260(3) 0.2155(3) 0.0374(7) Uani 1 1 d . . . . .
H21A H 0.206687 0.151504 0.253670 0.056 Uiso 1 1 calc R U . . .
H21B H 0.181037 0.205454 0.126965 0.056 Uiso 1 1 calc R U . . .
H21C H 0.082171 0.256037 0.281674 0.056 Uiso 1 1 calc R U . . .
C22 C 0.2580(4) 0.4504(3) 0.1384(4) 0.0414(8) Uani 1 1 d . . . . .
H22A H 0.158127 0.477834 0.206107 0.062 Uiso 1 1 calc R U . . .
H22B H 0.258582 0.435571 0.048278 0.062 Uiso 1 1 calc R U . . .
H22C H 0.331611 0.514964 0.127725 0.062 Uiso 1 1 calc R U . . .
C23 C 0.4587(4) 0.2820(3) 0.0960(3) 0.0435(8) Uani 1 1 d . . . . .
H23A H 0.531363 0.345102 0.091829 0.065 Uiso 1 1 calc R U . . .
H23B H 0.469561 0.267284 0.001966 0.065 Uiso 1 1 calc R U . . .
H23C H 0.476938 0.204166 0.133998 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.237(3) . ?
O2 C6 1.384(3) . ?
O2 C7 1.350(3) . ?
O3 C12 1.212(4) . ?
O4 C19 1.190(3) . ?
O5 C19 1.311(3) . ?
O5 C20 1.501(3) . ?
N1 C7 1.393(3) . ?
N1 C12 1.402(4) . ?
N1 C19 1.457(3) . ?
C1 C2 1.403(4) . ?
C1 C6 1.391(4) . ?
C1 C9 1.469(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(4) . ?
C7 C8 1.344(4) . ?
C8 C9 1.445(4) . ?
C8 C10 1.512(4) . ?
C10 H10 0.9800 . ?
C10 C11 1.548(4) . ?
C10 C13 1.521(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.499(4) . ?
C13 C14 1.393(4) . ?
C13 C18 1.391(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9300 . ?
C20 C21 1.508(4) . ?
C20 C22 1.514(4) . ?
C20 C23 1.512(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O2 C6 117.9(2) . . ?
C19 O5 C20 120.5(2) . . ?
C7 N1 C12 121.3(2) . . ?
C7 N1 C19 118.6(2) . . ?
C12 N1 C19 118.2(2) . . ?
C2 C1 C9 122.6(2) . . ?
C6 C1 C2 117.2(3) . . ?
C6 C1 C9 120.2(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
O2 C6 C1 121.3(2) . . ?
O2 C6 C5 116.3(2) . . ?
C1 C6 C5 122.3(3) . . ?
O2 C7 N1 110.1(2) . . ?
C8 C7 O2 125.9(2) . . ?
C8 C7 N1 124.0(2) . . ?
C7 C8 C9 119.5(2) . . ?
C7 C8 C10 119.0(2) . . ?
C9 C8 C10 121.5(2) . . ?
O1 C9 C1 122.1(3) . . ?
O1 C9 C8 122.7(2) . . ?
C8 C9 C1 115.2(2) . . ?
C8 C10 H10 107.2 . . ?
C8 C10 C11 108.9(2) . . ?
C8 C10 C13 112.0(2) . . ?
C11 C10 H10 107.2 . . ?
C13 C10 H10 107.2 . . ?
C13 C10 C11 114.1(2) . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.6(2) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
O3 C12 N1 119.8(3) . . ?
O3 C12 C11 125.5(3) . . ?
N1 C12 C11 114.7(2) . . ?
C14 C13 C10 119.4(3) . . ?
C18 C13 C10 122.4(3) . . ?
C18 C13 C14 118.2(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
O4 C19 O5 130.1(3) . . ?
O4 C19 N1 121.9(2) . . ?
O5 C19 N1 108.1(2) . . ?
O5 C20 C21 102.4(2) . . ?
O5 C20 C22 109.3(2) . . ?
O5 C20 C23 108.5(2) . . ?
C21 C20 C22 111.1(2) . . ?
C21 C20 C23 111.4(2) . . ?
C23 C20 C22 113.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C7 C8 C9 1.2(4) . . . . ?
O2 C7 C8 C10 179.2(2) . . . . ?
N1 C7 C8 C9 -177.1(2) . . . . ?
N1 C7 C8 C10 0.8(4) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C1 C6 O2 179.6(2) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
C2 C1 C9 O1 2.0(4) . . . . ?
C2 C1 C9 C8 -177.7(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 O2 180.0(2) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C6 O2 C7 N1 179.42(18) . . . . ?
C6 O2 C7 C8 0.9(4) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
C6 C1 C9 O1 -177.6(2) . . . . ?
C6 C1 C9 C8 2.7(3) . . . . ?
C7 O2 C6 C1 -1.0(3) . . . . ?
C7 O2 C6 C5 179.5(2) . . . . ?
C7 N1 C12 O3 -171.3(2) . . . . ?
C7 N1 C12 C11 9.5(3) . . . . ?
C7 N1 C19 O4 -108.9(3) . . . . ?
C7 N1 C19 O5 70.8(3) . . . . ?
C7 C8 C9 O1 177.5(2) . . . . ?
C7 C8 C9 C1 -2.9(3) . . . . ?
C7 C8 C10 C11 -30.2(3) . . . . ?
C7 C8 C10 C13 97.0(3) . . . . ?
C8 C10 C11 C12 49.0(3) . . . . ?
C8 C10 C13 C14 103.2(3) . . . . ?
C8 C10 C13 C18 -74.8(3) . . . . ?
C9 C1 C2 C3 -178.7(2) . . . . ?
C9 C1 C6 O2 -0.8(4) . . . . ?
C9 C1 C6 C5 178.6(2) . . . . ?
C9 C8 C10 C11 147.8(2) . . . . ?
C9 C8 C10 C13 -85.1(3) . . . . ?
C10 C8 C9 O1 -0.5(4) . . . . ?
C10 C8 C9 C1 179.2(2) . . . . ?
C10 C11 C12 O3 141.0(3) . . . . ?
C10 C11 C12 N1 -40.0(3) . . . . ?
C10 C13 C14 C15 -178.4(3) . . . . ?
C10 C13 C18 C17 179.2(3) . . . . ?
C11 C10 C13 C14 -132.5(3) . . . . ?
C11 C10 C13 C18 49.5(3) . . . . ?
C12 N1 C7 O2 -167.2(2) . . . . ?
C12 N1 C7 C8 11.4(4) . . . . ?
C12 N1 C19 O4 86.4(3) . . . . ?
C12 N1 C19 O5 -93.9(3) . . . . ?
C13 C10 C11 C12 -77.0(3) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C14 C13 C18 C17 1.2(4) . . . . ?
C14 C15 C16 C17 0.6(5) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C13 -1.1(4) . . . . ?
C18 C13 C14 C15 -0.3(4) . . . . ?
C19 O5 C20 C21 -176.4(2) . . . . ?
C19 O5 C20 C22 -58.5(3) . . . . ?
C19 O5 C20 C23 65.7(3) . . . . ?
C19 N1 C7 O2 28.6(3) . . . . ?
C19 N1 C7 C8 -152.9(2) . . . . ?
C19 N1 C12 O3 -7.0(4) . . . . ?
C19 N1 C12 C11 173.8(2) . . . . ?
C20 O5 C19 O4 3.6(4) . . . . ?
C20 O5 C19 N1 -176.0(2) . . . . ?

_olex2_date_sample_data_collection 2021-05-02
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.291
_oxdiff_exptl_absorpt_empirical_full_min 0.596
